3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

C20H24F4N6O — CID 123609072

IUPAC3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESN#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C20H24F4N6O/c21-13-1-3-15(4-2-13)30-17(26)16(18(27)31)11-29-19(9-10-25)7-5-14(6-8-19)28-12-20(22,23)24/h1-4,11,14,16,28H,5-9,12H2,(H2,26,30)(H2,27,31)/b29-11+
InChIKeyRBTLAMYOMHSVIH-VPUKRXIYSA-N
MW440.45 g/mol
LogP2.73
Rot. Bonds8

About 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (PubChem CID 123609072) has the molecular formula C20H24F4N6O and a molecular weight of 440.45 g/mol. Its IUPAC name is 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
PubChem CID123609072
Molecular FormulaC20H24F4N6O
Molecular Weight440.45 g/mol
Exact Mass440.19
IUPAC Name3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESN#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C20H24F4N6O/c21-13-1-3-15(4-2-13)30-17(26)16(18(27)31)11-29-19(9-10-25)7-5-14(6-8-19)28-12-20(22,23)24/h1-4,11,14,16,28H,5-9,12H2,(H2,26,30)(H2,27,31)/b29-11+
InChIKeyRBTLAMYOMHSVIH-VPUKRXIYSA-N
XLogP2.73
TPSA129.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-[4-(1-Amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
CID 138403543
3-Amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123212224
3-Amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123292643
3-Amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123483264
3-Amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123516014
3-Amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
CID 123575166
3-Amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123601478
3-Amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123655141
3-Amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123692029
3-Amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123809500
3-amino-2-[[2-(2H-azirin-3-yl)-4-(cyclopropylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123864846
1-[1-(Cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123959816

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The IUPAC name of 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (CID 123609072) is 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.
What is the SMILES notation for 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The canonical SMILES for 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is N#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(NCC(F)(F)F)CC1.
What is the InChIKey of 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The InChIKey is RBTLAMYOMHSVIH-VPUKRXIYSA-N. The full InChI is InChI=1S/C20H24F4N6O/c21-13-1-3-15(4-2-13)30-17(26)16(18(27)31)11-29-19(9-10-25)7-5-14(6-8-19)28-12-20(22,23)24/h1-4,11,14,16,28H,5-9,12H2,(H2,26,30)(H2,27,31)/b29-11+.
What are the key properties of 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide has a molecular weight of 440.45 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is sourced from PubChem (CID 123609072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).